#------------------------------------------------------------------------------
#$Date: 2021-11-11 02:00:38 +0200 (Thu, 11 Nov 2021) $
#$Revision: 270588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708779
loop_
_publ_author_name
'Lahiri, Goutam Kumar'
'Panda, Sanjib'
'Baliyan, Rupal'
'Dhara, Suman'
'Huang, Kuo-Wei'
_publ_section_title
;
 Redox induced oxidative C-C coupling of non-innocent
 bis(heterocyclo)methanides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03310G
_journal_year                    2021
_chemical_formula_moiety         'C25 H22 N4 O4 Zn'
_chemical_formula_sum            'C25 H22 N4 O4 Zn'
_chemical_formula_weight         507.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.498(5)
_cell_angle_beta                 91.042(4)
_cell_angle_gamma                102.343(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2232(4)
_cell_length_b                   15.4947(8)
_cell_length_c                   17.3250(9)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5990
_cell_measurement_theta_min      2.4000
_cell_volume                     2546.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00 -36.00  270
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  258
  3  ω    -71.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  180
  4  ω    -77.50 -12.00   0.50    8.00    --  -20.00 -72.00-108.00  131
  5  ω    -54.00 -48.00   0.50    8.00    --  -20.00  72.00 108.00   12
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0590209000
_diffrn_orient_matrix_UB_12      0.0345069000
_diffrn_orient_matrix_UB_13      0.0016321000
_diffrn_orient_matrix_UB_21      -0.0117689000
_diffrn_orient_matrix_UB_22      -0.0075055000
_diffrn_orient_matrix_UB_23      -0.0422368000
_diffrn_orient_matrix_UB_31      -0.0382376000
_diffrn_orient_matrix_UB_32      0.0344283000
_diffrn_orient_matrix_UB_33      0.0084063000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20123
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.017
_refine_diff_density_max         2.641
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1582P)²+4.4412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.3025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5440
_reflns_number_total             8902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03310g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2546.8(2)
_cod_database_code               7708779
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOZn
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 88.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.25
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C27(HG)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C31(H), C21(H21), C34(HA), C15(H15), C20(H20), C42(HB),
 C6(H6), C40(HC), C43(HD), C46(HE), C8(H8), C10(H10), C7(H7), C45(HF), C14(H14),
  C44(HH), C32(HI), C33(HJ), C19(H19), C13(H13), C12(H12), C29(HK), C18(H18),
 C17(H17), C39(HL), C35(HM), C37(HN), C38(HO)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C50(HP,HQ,HR), C23(H23A,H23B,H23C), C48(HS,HT,HU)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.141
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26663(8) 0.03397(6) 0.35286(6) 0.0364(3) Uani 1 1 d . . . . .
Zn2 Zn 0.23089(9) 0.38755(7) 0.16752(7) 0.0550(4) Uani 1 1 d . . . . .
O3 O 0.2182(5) 0.1350(4) 0.3201(4) 0.0460(14) Uani 1 1 d . . . . .
O4 O 0.0980(6) 0.1435(4) 0.4244(4) 0.0550(16) Uani 1 1 d . . . . .
O1 O 0.1295(5) -0.0802(4) 0.3441(4) 0.0509(15) Uani 1 1 d . . . . .
O5 O 0.0998(6) 0.3001(4) 0.0783(4) 0.0512(15) Uani 1 1 d . . . . .
N8 N 0.6126(6) 0.3404(4) 0.1840(4) 0.0335(14) Uani 1 1 d . . . . .
N3 N 0.6604(5) 0.0308(4) 0.2964(4) 0.0318(14) Uani 1 1 d . . . . .
N2 N 0.3606(6) 0.0797(4) 0.4662(4) 0.0361(15) Uani 1 1 d . . . . .
O2 O 0.1433(5) -0.0891(4) 0.2162(4) 0.0544(15) Uani 1 1 d . . . . .
N7 N 0.5061(6) 0.5849(4) 0.0964(4) 0.0380(15) Uani 1 1 d . . . . .
N4 N 0.5169(6) 0.1555(4) 0.5673(4) 0.0336(14) Uani 1 1 d . . . . .
N1 N 0.4440(6) 0.0208(4) 0.3035(4) 0.0343(14) Uani 1 1 d . . . . .
O7 O 0.1719(6) 0.4372(4) 0.2733(4) 0.0581(16) Uani 1 1 d . . . . .
C4 C 0.3010(8) 0.0918(5) 0.5389(5) 0.0367(17) Uani 1 1 d . . . . .
H4 H 0.208202 0.070046 0.543628 0.044 Uiso 1 1 calc R . . . .
C30 C 0.5406(8) 0.2530(5) 0.1871(5) 0.0409(18) Uani 1 1 d . . . . .
N5 N 0.3336(6) 0.4930(5) 0.1296(4) 0.0464(17) Uani 1 1 d . . . . .
O8 O 0.0662(7) 0.5105(6) 0.2132(5) 0.088(3) Uani 1 1 d . . . . .
N6 N 0.3986(6) 0.3427(5) 0.1798(5) 0.0484(18) Uani 1 1 d . . . . .
C2 C 0.5963(7) 0.1275(5) 0.4283(4) 0.0306(16) Uani 1 1 d . . . . .
H2 H 0.679597 0.118134 0.452570 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6358(7) 0.2056(5) 0.6139(5) 0.0382(18) Uani 1 1 d . . . . .
H9 H 0.717052 0.216328 0.588854 0.046 Uiso 1 1 calc R . . . .
C24 C 0.1433(8) 0.1732(5) 0.3702(6) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.5966(7) -0.0234(5) 0.2199(4) 0.0311(16) Uani 1 1 d . . . . .
C31 C 0.6120(9) 0.1869(5) 0.1935(6) 0.048(2) Uani 1 1 d . . . . .
H H 0.565982 0.126995 0.194132 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5290(7) 0.2609(5) 0.3925(4) 0.0349(17) Uani 1 1 d . . . . .
H21 H 0.440497 0.223066 0.377212 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3949(7) 0.1394(5) 0.6024(5) 0.0369(18) Uani 1 1 d . . . . .
C41 C 0.6004(7) 0.5550(5) 0.2688(5) 0.0312(16) Uani 1 1 d . . . . .
C3 C 0.4923(7) 0.1191(5) 0.4850(5) 0.0327(16) Uani 1 1 d . . . . .
O6 O 0.0997(8) 0.2110(6) 0.1523(5) 0.086(2) Uani 1 1 d . . . . .
C26 C 0.4705(7) 0.5195(5) 0.1346(5) 0.0368(18) Uani 1 1 d . . . . .
C34 C 0.7509(7) 0.3617(5) 0.1907(4) 0.0353(17) Uani 1 1 d . . . . .
HA H 0.799730 0.421277 0.190920 0.042 Uiso 1 1 calc R . . . .
C15 C 0.7991(7) 0.0486(5) 0.3135(5) 0.0382(18) Uani 1 1 d . . . . .
H15 H 0.840743 0.084981 0.366000 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5600(8) 0.3509(6) 0.3861(5) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.491280 0.374988 0.368149 0.052 Uiso 1 1 calc R . . . .
C42 C 0.7298(7) 0.6085(5) 0.2952(5) 0.0390(18) Uani 1 1 d . . . . .
HB H 0.796963 0.608357 0.257988 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3965(8) 0.1772(5) 0.6881(5) 0.0419(19) Uani 1 1 d . . . . .
H6 H 0.315827 0.168676 0.714060 0.050 Uiso 1 1 calc R . . . .
C40 C 0.6320(9) 0.6324(5) 0.0862(5) 0.046(2) Uani 1 1 d . . . . .
HC H 0.710667 0.620834 0.107347 0.055 Uiso 1 1 calc R . . . .
C43 C 0.7611(8) 0.6625(5) 0.3765(5) 0.0404(19) Uani 1 1 d . . . . .
HD H 0.850624 0.696498 0.395523 0.048 Uiso 1 1 calc R . . . .
C28 C 0.5243(7) 0.3933(5) 0.1785(5) 0.0359(18) Uani 1 1 d . . . . .
C46 C 0.5030(7) 0.5605(5) 0.3227(5) 0.0360(17) Uani 1 1 d . . . . .
HE H 0.414017 0.524712 0.304745 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6348(8) 0.2392(5) 0.6956(5) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.716307 0.272236 0.728293 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4640(7) -0.0295(5) 0.2276(4) 0.0316(16) Uani 1 1 d . . . . .
H10 H 0.394466 -0.064064 0.185740 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5141(9) 0.2253(6) 0.7324(5) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.515025 0.250378 0.789706 0.054 Uiso 1 1 calc R . . . .
C45 C 0.5315(8) 0.6159(5) 0.4008(5) 0.0397(18) Uani 1 1 d . . . . .
HF H 0.461792 0.620272 0.436319 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8724(7) 0.0128(5) 0.2532(5) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.966891 0.023158 0.263867 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6299(7) 0.2274(5) 0.4217(4) 0.0323(16) Uani 1 1 d . . . . .
C27 C 0.5670(7) 0.4909(5) 0.1807(5) 0.0329(17) Uani 1 1 d . . . . .
HG H 0.652658 0.496684 0.153682 0.039 Uiso 1 1 calc R . . . .
C36 C 0.3873(9) 0.5999(6) 0.0665(6) 0.052(2) Uani 1 1 d . . . . .
C44 C 0.6614(8) 0.6663(5) 0.4293(5) 0.0412(19) Uani 1 1 d . . . . .
HH H 0.681745 0.703212 0.484658 0.049 Uiso 1 1 calc R . . . .
C32 C 0.7453(10) 0.2106(6) 0.1988(6) 0.058(2) Uani 1 1 d . . . . .
HI H 0.794346 0.166690 0.203901 0.069 Uiso 1 1 calc R . . . .
C33 C 0.8159(8) 0.2974(6) 0.1970(5) 0.049(2) Uani 1 1 d . . . . .
HJ H 0.911307 0.311080 0.200302 0.059 Uiso 1 1 calc R . . . .
C19 C 0.6887(9) 0.4048(6) 0.4054(5) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.708999 0.464688 0.398701 0.057 Uiso 1 1 calc R . . . .
C13 C 0.8124(8) -0.0392(6) 0.1753(6) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.866620 -0.061313 0.133224 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6779(8) -0.0583(5) 0.1597(5) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.637869 -0.095967 0.107110 0.054 Uiso 1 1 calc R . . . .
C29 C 0.4077(9) 0.2573(5) 0.1840(5) 0.050(2) Uani 1 1 d . . . . .
HK H 0.333726 0.208661 0.184715 0.060 Uiso 1 1 calc R . . . .
C22 C 0.0971(8) -0.1216(6) 0.2681(6) 0.047(2) Uani 1 1 d . . . . .
C18 C 0.7865(8) 0.3731(6) 0.4339(6) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.875034 0.411094 0.448150 0.065 Uiso 1 1 calc R . . . .
C17 C 0.7570(8) 0.2836(5) 0.4424(5) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.825957 0.261747 0.462867 0.053 Uiso 1 1 calc R . . . .
C39 C 0.6417(10) 0.6949(6) 0.0462(6) 0.059(2) Uani 1 1 d . . . . .
HL H 0.727468 0.727288 0.037758 0.070 Uiso 1 1 calc R . . . .
C25 C 0.1114(10) 0.2602(7) 0.3597(8) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.192374 0.310842 0.375041 0.113 Uiso 1 1 calc GR . . . .
H25B H 0.040684 0.277840 0.394355 0.113 Uiso 1 1 calc GR . . . .
H25C H 0.080496 0.248253 0.302735 0.113 Uiso 1 1 calc GR . . . .
C35 C 0.2867(9) 0.5429(6) 0.0890(6) 0.055(2) Uani 1 1 d . . . . .
HM H 0.193880 0.538628 0.077513 0.066 Uiso 1 1 calc R . . . .
C49 C 0.1016(8) 0.4977(6) 0.2744(6) 0.050(2) Uani 1 1 d . . . . .
C37 C 0.3976(11) 0.6661(7) 0.0255(6) 0.065(3) Uani 1 1 d . . . . .
HN H 0.318362 0.677438 0.004892 0.078 Uiso 1 1 calc R . . . .
C38 C 0.5173(12) 0.7132(7) 0.0153(5) 0.066(3) Uani 1 1 d . . . . .
HO H 0.523390 0.758577 -0.011904 0.080 Uiso 1 1 calc R . . . .
C47 C 0.0639(10) 0.2272(8) 0.0898(6) 0.062(3) Uani 1 1 d . . . . .
C50 C 0.0614(10) 0.5460(8) 0.3561(7) 0.072(3) Uani 1 1 d . . . . .
HP H -0.036429 0.527655 0.356629 0.109 Uiso 1 1 calc GR . . . .
HQ H 0.088969 0.613465 0.367208 0.109 Uiso 1 1 calc GR . . . .
HR H 0.105237 0.528447 0.398014 0.109 Uiso 1 1 calc GR . . . .
C23 C -0.0033(10) -0.2128(7) 0.2476(8) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.043659 -0.263563 0.233032 0.117 Uiso 1 1 calc GR . . . .
H23B H -0.065534 -0.218811 0.201534 0.117 Uiso 1 1 calc GR . . . .
H23C H -0.053734 -0.215593 0.294641 0.117 Uiso 1 1 calc GR . . . .
C48 C -0.0347(13) 0.1502(9) 0.0266(8) 0.101(4) Uani 1 1 d . . . . .
HS H -0.126545 0.150847 0.041543 0.152 Uiso 1 1 calc GR . . . .
HT H -0.015676 0.090060 0.023912 0.152 Uiso 1 1 calc GR . . . .
HU H -0.025557 0.159937 -0.026586 0.152 Uiso 1 1 calc GR . . . .
C1 C 0.5642(6) 0.0580(5) 0.3467(5) 0.0316(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 120.2(2) . . ?
O3 Zn1 N2 112.2(2) . . ?
O3 Zn1 N1 104.2(2) . . ?
O1 Zn1 N2 107.4(3) . . ?
O1 Zn1 N1 118.3(2) . . ?
N2 Zn1 N1 90.9(2) . . ?
O5 Zn2 N5 109.3(3) . . ?
O5 Zn2 N6 113.2(3) . . ?
O7 Zn2 O5 119.8(2) . . ?
O7 Zn2 N5 109.9(3) . . ?
O7 Zn2 N6 109.2(3) . . ?
N6 Zn2 N5 92.0(3) . . ?
C24 O3 Zn1 109.4(5) . . ?
C22 O1 Zn1 106.5(5) . . ?
C47 O5 Zn2 110.8(6) . . ?
C34 N8 C30 120.2(6) . . ?
C28 N8 C30 109.3(6) . . ?
C28 N8 C34 130.4(6) . . ?
C15 N3 C11 122.0(6) . . ?
C1 N3 C11 108.5(6) . . ?
C1 N3 C15 129.4(6) . . ?
C4 N2 Zn1 127.2(5) . . ?
C3 N2 Zn1 124.8(5) . . ?
C3 N2 C4 107.1(6) . . ?
C26 N7 C40 130.1(7) . . ?
C26 N7 C36 107.5(7) . . ?
C40 N7 C36 122.4(7) . . ?
C9 N4 C5 121.8(7) . . ?
C3 N4 C9 129.5(6) . . ?
C3 N4 C5 108.6(6) . . ?
C10 N1 Zn1 128.7(5) . . ?
C1 N1 Zn1 122.9(5) . . ?
C1 N1 C10 108.3(6) . . ?
C49 O7 Zn2 112.0(6) . . ?
N2 C4 H4 125.0 . . ?
C5 C4 N2 110.0(7) . . ?
C5 C4 H4 125.0 . . ?
C31 C30 N8 119.2(7) . . ?
C29 C30 N8 105.0(6) . . ?
C29 C30 C31 135.8(8) . . ?
C26 N5 Zn2 124.1(6) . . ?
C35 N5 Zn2 129.1(6) . . ?
C35 N5 C26 106.5(7) . . ?
C28 N6 Zn2 123.2(6) . . ?
C28 N6 C29 108.8(7) . . ?
C29 N6 Zn2 127.8(5) . . ?
C3 C2 H2 107.0 . . ?
C3 C2 C16 110.2(6) . . ?
C3 C2 C1 114.8(6) . . ?
C16 C2 H2 107.0 . . ?
C1 C2 H2 107.0 . . ?
C1 C2 C16 110.4(6) . . ?
N4 C9 H9 120.4 . . ?
C8 C9 N4 119.1(7) . . ?
C8 C9 H9 120.4 . . ?
O3 C24 C25 115.9(9) . . ?
O4 C24 O3 123.5(8) . . ?
O4 C24 C25 120.6(8) . . ?
N3 C11 C12 117.3(6) . . ?
C10 C11 N3 105.2(6) . . ?
C10 C11 C12 137.4(7) . . ?
C30 C31 H 120.9 . . ?
C32 C31 C30 118.2(8) . . ?
C32 C31 H 120.9 . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C16 C21 C20 119.2(7) . . ?
N4 C5 C6 117.8(7) . . ?
C4 C5 N4 105.3(7) . . ?
C4 C5 C6 136.8(7) . . ?
C42 C41 C27 120.3(6) . . ?
C46 C41 C42 119.0(7) . . ?
C46 C41 C27 120.7(6) . . ?
N2 C3 N4 109.0(6) . . ?
N2 C3 C2 127.4(7) . . ?
N4 C3 C2 123.5(6) . . ?
N7 C26 N5 109.0(7) . . ?
N7 C26 C27 124.0(6) . . ?
N5 C26 C27 126.7(7) . . ?
N8 C34 HA 120.4 . . ?
C33 C34 N8 119.1(7) . . ?
C33 C34 HA 120.4 . . ?
N3 C15 H15 121.0 . . ?
C14 C15 N3 118.1(7) . . ?
C14 C15 H15 121.0 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20 119.6 . . ?
C41 C42 HB 120.1 . . ?
C41 C42 C43 119.8(7) . . ?
C43 C42 HB 120.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
N7 C40 HC 120.4 . . ?
C39 C40 N7 119.2(9) . . ?
C39 C40 HC 120.4 . . ?
C42 C43 HD 120.1 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 HD 120.1 . . ?
N8 C28 C27 123.1(6) . . ?
N6 C28 N8 107.6(6) . . ?
N6 C28 C27 129.0(7) . . ?
C41 C46 HE 119.3 . . ?
C45 C46 C41 121.3(7) . . ?
C45 C46 HE 119.3 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(8) . . ?
C7 C8 H8 119.8 . . ?
N1 C10 H10 124.8 . . ?
C11 C10 N1 110.4(6) . . ?
C11 C10 H10 124.8 . . ?
C6 C7 C8 121.5(8) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C46 C45 HF 119.7 . . ?
C46 C45 C44 120.5(7) . . ?
C44 C45 HF 119.7 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C21 C16 C2 119.4(6) . . ?
C17 C16 C2 121.8(7) . . ?
C17 C16 C21 118.8(7) . . ?
C41 C27 HG 106.7 . . ?
C26 C27 C41 112.6(6) . . ?
C26 C27 HG 106.7 . . ?
C28 C27 C41 110.4(6) . . ?
C28 C27 C26 113.1(6) . . ?
C28 C27 HG 106.7 . . ?
C35 C36 N7 105.2(7) . . ?
C35 C36 C37 136.4(9) . . ?
C37 C36 N7 118.4(9) . . ?
C43 C44 C45 119.4(7) . . ?
C43 C44 HH 120.3 . . ?
C45 C44 HH 120.3 . . ?
C31 C32 HI 118.8 . . ?
C31 C32 C33 122.4(8) . . ?
C33 C32 HI 118.8 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 HJ 119.6 . . ?
C32 C33 HJ 119.6 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C30 C29 HK 125.3 . . ?
N6 C29 C30 109.4(7) . . ?
N6 C29 HK 125.3 . . ?
O1 C22 C23 115.3(9) . . ?
O2 C22 O1 122.6(8) . . ?
O2 C22 C23 122.1(9) . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.7(7) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C40 C39 HL 120.3 . . ?
C40 C39 C38 119.4(9) . . ?
C38 C39 HL 120.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C35 C36 111.8(7) . . ?
N5 C35 HM 124.1 . . ?
C36 C35 HM 124.1 . . ?
O7 C49 C50 115.5(9) . . ?
O8 C49 O7 121.6(9) . . ?
O8 C49 C50 122.8(9) . . ?
C36 C37 HN 119.8 . . ?
C38 C37 C36 120.5(10) . . ?
C38 C37 HN 119.8 . . ?
C39 C38 HO 119.9 . . ?
C37 C38 C39 120.1(9) . . ?
C37 C38 HO 119.9 . . ?
O5 C47 O6 123.7(10) . . ?
O5 C47 C48 118.5(11) . . ?
O6 C47 C48 117.8(11) . . ?
C49 C50 HP 109.5 . . ?
C49 C50 HQ 109.5 . . ?
C49 C50 HR 109.5 . . ?
HP C50 HQ 109.5 . . ?
HP C50 HR 109.5 . . ?
HQ C50 HR 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C48 HS 109.5 . . ?
C47 C48 HT 109.5 . . ?
C47 C48 HU 109.5 . . ?
HS C48 HT 109.5 . . ?
HS C48 HU 109.5 . . ?
HT C48 HU 109.5 . . ?
N3 C1 C2 123.4(6) . . ?
N1 C1 N3 107.5(6) . . ?
N1 C1 C2 128.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.967(5) . ?
Zn1 O1 1.972(5) . ?
Zn1 N2 2.021(6) . ?
Zn1 N1 2.042(6) . ?
Zn2 O5 1.978(6) . ?
Zn2 O7 1.924(7) . ?
Zn2 N5 2.035(7) . ?
Zn2 N6 2.013(7) . ?
O3 C24 1.264(10) . ?
O4 C24 1.222(10) . ?
O1 C22 1.280(11) . ?
O5 C47 1.188(12) . ?
N8 C30 1.413(9) . ?
N8 C34 1.377(9) . ?
N8 C28 1.362(9) . ?
N3 C11 1.398(9) . ?
N3 C15 1.393(9) . ?
N3 C1 1.375(9) . ?
N2 C4 1.388(9) . ?
N2 C3 1.344(9) . ?
O2 C22 1.214(10) . ?
N7 C26 1.360(10) . ?
N7 C40 1.383(10) . ?
N7 C36 1.403(10) . ?
N4 C9 1.384(9) . ?
N4 C5 1.405(9) . ?
N4 C3 1.363(9) . ?
N1 C10 1.356(9) . ?
N1 C1 1.344(9) . ?
O7 C49 1.294(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(11) . ?
C30 C31 1.407(11) . ?
C30 C29 1.375(11) . ?
N5 C26 1.366(9) . ?
N5 C35 1.340(11) . ?
O8 C49 1.200(11) . ?
N6 C28 1.359(9) . ?
N6 C29 1.369(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.472(10) . ?
C2 C16 1.551(10) . ?
C2 C1 1.478(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.356(11) . ?
C24 C25 1.513(11) . ?
C11 C10 1.351(10) . ?
C11 C12 1.399(10) . ?
C31 H 0.9500 . ?
C31 C32 1.327(12) . ?
C21 H21 0.9500 . ?
C21 C20 1.402(10) . ?
C21 C16 1.399(10) . ?
C5 C6 1.422(11) . ?
C41 C42 1.388(10) . ?
C41 C46 1.376(10) . ?
C41 C27 1.536(10) . ?
O6 C47 1.249(12) . ?
C26 C27 1.476(10) . ?
C34 HA 0.9500 . ?
C34 C33 1.338(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.349(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(11) . ?
C42 HB 0.9500 . ?
C42 C43 1.396(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(11) . ?
C40 HC 0.9500 . ?
C40 C39 1.339(12) . ?
C43 HD 0.9500 . ?
C43 C44 1.379(11) . ?
C28 C27 1.470(10) . ?
C46 HE 0.9500 . ?
C46 C45 1.354(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(12) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C45 HF 0.9500 . ?
C45 C44 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(12) . ?
C16 C17 1.374(10) . ?
C27 HG 1.0000 . ?
C36 C35 1.351(13) . ?
C36 C37 1.401(13) . ?
C44 HH 0.9500 . ?
C32 HI 0.9500 . ?
C32 C33 1.393(12) . ?
C33 HJ 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.350(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.347(11) . ?
C12 H12 0.9500 . ?
C29 HK 0.9500 . ?
C22 C23 1.497(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.408(11) . ?
C17 H17 0.9500 . ?
C39 HL 0.9500 . ?
C39 C38 1.485(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 HM 0.9500 . ?
C49 C50 1.501(13) . ?
C37 HN 0.9500 . ?
C37 C38 1.329(14) . ?
C38 HO 0.9500 . ?
C47 C48 1.516(15) . ?
C50 HP 0.9800 . ?
C50 HQ 0.9800 . ?
C50 HR 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 HS 0.9800 . ?
C48 HT 0.9800 . ?
C48 HU 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.140 -0.360 0.000 309.8 90.0 ?
2 -0.077 0.182 0.545 12.3 13.3 ?
3 0.227 0.446 0.462 22.0 3.2 ?
4 -0.227 0.554 0.538 22.0 3.3 ?
5 0.077 0.818 0.455 12.3 13.3 ?
